2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]carbamate

C26H32FN5O6 — CID 71667016

IUPAC2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]carbamate
SMILESCCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)OCCO)cc3F)c2C1=O
InChIInChI=1S/C26H32FN5O6/c1-4-31-14-26(2,3)38-22-20(23(31)34)21(29-24(30-22)32-16-6-7-17(32)13-36-12-16)18-8-5-15(11-19(18)27)28-25(35)37-10-9-33/h5,8,11,16-17,33H,4,6-7,9-10,12-14H2,1-3H3,(H,28,35)
InChIKeyYRNFMYQUBSEIPE-UHFFFAOYSA-N
MW529.57 g/mol
LogP2.82
Rot. Bonds6

About 2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]carbamate

2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]carbamate (PubChem CID 71667016) has the molecular formula C26H32FN5O6 and a molecular weight of 529.57 g/mol. Its IUPAC name is 2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]carbamate.

Molecular Properties

Compound Name2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]carbamate
PubChem CID71667016
Molecular FormulaC26H32FN5O6
Molecular Weight529.57 g/mol
Exact Mass529.23
IUPAC Name2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]carbamate
SMILESCCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)OCCO)cc3F)c2C1=O
InChIInChI=1S/C26H32FN5O6/c1-4-31-14-26(2,3)38-22-20(23(31)34)21(29-24(30-22)32-16-6-7-17(32)13-36-12-16)18-8-5-15(11-19(18)27)28-25(35)37-10-9-33/h5,8,11,16-17,33H,4,6-7,9-10,12-14H2,1-3H3,(H,28,35)
InChIKeyYRNFMYQUBSEIPE-UHFFFAOYSA-N
XLogP2.82
TPSA126.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]carbamate?
The IUPAC name of 2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]carbamate (CID 71667016) is 2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]carbamate.
What is the SMILES notation for 2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]carbamate?
The canonical SMILES for 2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]carbamate is CCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)OCCO)cc3F)c2C1=O.
What is the InChIKey of 2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]carbamate?
The InChIKey is YRNFMYQUBSEIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O6/c1-4-31-14-26(2,3)38-22-20(23(31)34)21(29-24(30-22)32-16-6-7-17(32)13-36-12-16)18-8-5-15(11-19(18)27)28-25(35)37-10-9-33/h5,8,11,16-17,33H,4,6-7,9-10,12-14H2,1-3H3,(H,28,35).
What are the key properties of 2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]carbamate?
2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]carbamate has a molecular weight of 529.57 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-3-fluorophenyl]carbamate is sourced from PubChem (CID 71667016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).